1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one

C28H39F2N3O5S — CID 134296651

About 1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one

1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 134296651) has the molecular formula C28H39F2N3O5S and a molecular weight of 567.70 g/mol. Its IUPAC name is 1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
• PubChem CID: 134296651
• Molecular Formula: C28H39F2N3O5S
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.26
• IUPAC Name: 1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
• SMILES: CC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(C(=O)CCS(C)(=O)=O)CC3(C)C)oc12
• InChI: InChI=1S/C28H39F2N3O5S/c1-26(2,3)19-15-20(18-7-10-28(29,30)11-8-18)31-21-16-22(38-24(19)21)25(35)33-13-12-32(17-27(33,4)5)23(34)9-14-39(6,36)37/h15-16,18H,7-14,17H2,1-6H3
• InChIKey: LBONMYMXNNULJS-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 100.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?

The IUPAC name of 1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one (CID 134296651) is 1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one.

What is the SMILES notation for 1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?

The canonical SMILES for 1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one is CC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(C(=O)CCS(C)(=O)=O)CC3(C)C)oc12.

What is the InChIKey of 1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?

The InChIKey is LBONMYMXNNULJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N3O5S/c1-26(2,3)19-15-20(18-7-10-28(29,30)11-8-18)31-21-16-22(38-24(19)21)25(35)33-13-12-32(17-27(33,4)5)23(34)9-14-39(6,36)37/h15-16,18H,7-14,17H2,1-6H3.

What are the key properties of 1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?

1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 567.70 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 134296651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).